[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate

C20H32O6 — CID 162938734

IUPAC[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C20H32O6/c1-4-5-6-7-8-9-10-11-12-17(23)20(24)18(25-15(2)21)13-14-19(20)26-16(3)22/h13-14,18-19,24H,4-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyKPDNTYDVDDCAHZ-RTBURBONSA-N
MW368.47 g/mol
LogP3.25
Rot. Bonds12

About [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate

[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate (PubChem CID 162938734) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
PubChem CID162938734
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
SMILESCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C20H32O6/c1-4-5-6-7-8-9-10-11-12-17(23)20(24)18(25-15(2)21)13-14-19(20)26-16(3)22/h13-14,18-19,24H,4-12H2,1-3H3/t18-,19-/m1/s1
InChIKeyKPDNTYDVDDCAHZ-RTBURBONSA-N
XLogP3.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Carolacton
CID 56935649
(4s,10r)-10-Hydroxy-10-methyl-9-oxo-dodec-2-en-1,4-olide
CID 56833588
Ursiniolide B
CID 44457226
Mycenolide A
CID 154926171
4,6-diacetylhygrophorone A
CID 139585082
4,6-di-O-acetyl hygrophorone A12
CID 11176934
4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
6-O-Acetyl hygrophorone B14
CID 11349581
4-O-Acetyl hygrophorone D12
CID 21577361
4-O-acetyl hygrophorone D14
CID 69813863
8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
CID 171343515
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10267539

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate (CID 162938734) is [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate is CCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
The InChIKey is KPDNTYDVDDCAHZ-RTBURBONSA-N. The full InChI is InChI=1S/C20H32O6/c1-4-5-6-7-8-9-10-11-12-17(23)20(24)18(25-15(2)21)13-14-19(20)26-16(3)22/h13-14,18-19,24H,4-12H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate?
[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate has a molecular weight of 368.47 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 162938734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).